MMsINC Database Search


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MMsINC code: MMs02588924

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2)cc1N

InChI:

InChI=1/C12H11ClN2O2S/c13-11-7-6-10(8-12(11)14)18(16,17)15-9-4-2-1-3-5-9/h1-8,15H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9103 kcal/mol

Physical Properties
Molecular Weight: 282.751 g/mol	logS: -3.50189	SlogP: 2.723	Reactive groups: 0

Topological Properties
Globularity: 0.238938	Sterimol/B1: 3.45883	Sterimol/B2: 3.57057	Sterimol/B3: 4.57718
Sterimol/B4: 6.38045	Sterimol/L: 11.8253

Surface and Volume Properties
Accessible surface: 464.116	Positive charged surface: 221.327	Negative charged surface: 242.79	Volume: 237.875
Hydrophobic surface: 328.639	Hydrophilic surface: 135.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.